[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate

C16H23N3O4 — CID 9298171

IUPAC[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)cc1N
InChIInChI=1S/C16H23N3O4/c1-9-6-7-11(8-12(9)17)14(21)23-10(2)13(20)18-15(22)19-16(3,4)5/h6-8,10H,17H2,1-5H3,(H2,18,19,20,22)/t10-/m1/s1
InChIKeyTYVODIKVCPADKB-SNVBAGLBSA-N
MW321.38 g/mol
LogP1.75
Rot. Bonds3

About [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate (PubChem CID 9298171) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
PubChem CID9298171
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)cc1N
InChIInChI=1S/C16H23N3O4/c1-9-6-7-11(8-12(9)17)14(21)23-10(2)13(20)18-15(22)19-16(3,4)5/h6-8,10H,17H2,1-5H3,(H2,18,19,20,22)/t10-/m1/s1
InChIKeyTYVODIKVCPADKB-SNVBAGLBSA-N
XLogP1.75
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46622969
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 60720823
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55423707
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 16527951
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18092248
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55540072
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 8576332
3-amino-N-tert-butyl-4-methylbenzamide
CID 12607979
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738345

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate?
The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate (CID 9298171) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate?
The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate is Cc1ccc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)cc1N.
What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate?
The InChIKey is TYVODIKVCPADKB-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-9-6-7-11(8-12(9)17)14(21)23-10(2)13(20)18-15(22)19-16(3,4)5/h6-8,10H,17H2,1-5H3,(H2,18,19,20,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate?
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate has a molecular weight of 321.38 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 9298171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).